USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -170:sc= 0 (180deg=-0.0704) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.2! C(o=-11!,f=-21!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0.766 (180deg=0.526) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -9.019 8.728 12.554 1.00 0.00 N ATOM 2 CA ARG A 1 -7.624 8.938 12.897 1.00 0.00 C ATOM 3 C ARG A 1 -6.735 8.688 11.677 1.00 0.00 C ATOM 4 O ARG A 1 -5.842 9.481 11.383 1.00 0.00 O ATOM 5 CB ARG A 1 -7.190 8.010 14.034 1.00 0.00 C ATOM 6 CG ARG A 1 -5.813 8.407 14.570 1.00 0.00 C ATOM 7 CD ARG A 1 -5.692 8.082 16.060 1.00 0.00 C ATOM 8 NE ARG A 1 -4.321 7.618 16.366 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.855 6.399 16.063 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.648 5.514 15.443 1.00 0.00 N ATOM 11 NH2 ARG A 1 -2.596 6.064 16.378 1.00 0.00 N ATOM 0 H1 ARG A 1 -9.622 9.061 13.333 1.00 0.00 H new ATOM 0 H2 ARG A 1 -9.247 9.257 11.688 1.00 0.00 H new ATOM 0 H3 ARG A 1 -9.189 7.714 12.395 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.515 9.972 13.226 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.923 8.049 14.840 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.162 6.980 13.677 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -5.037 7.880 14.015 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -5.650 9.473 14.412 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -5.927 8.965 16.654 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.415 7.313 16.333 1.00 0.00 H new ATOM 0 HE ARG A 1 -3.691 8.267 16.837 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.606 5.769 15.202 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.294 4.586 15.212 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -1.992 6.737 16.849 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -2.242 5.136 16.147 1.00 0.00 H new ATOM 22 N GLY A 2 -7.010 7.585 11.000 1.00 0.00 N ATOM 23 CA GLY A 2 -6.246 7.221 9.818 1.00 0.00 C ATOM 24 C GLY A 2 -6.939 7.711 8.544 1.00 0.00 C ATOM 25 O GLY A 2 -7.365 8.860 8.470 1.00 0.00 O ATOM 0 H GLY A 2 -7.752 6.930 11.247 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -5.246 7.651 9.880 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -6.126 6.138 9.777 1.00 0.00 H new ATOM 29 N LEU A 3 -7.028 6.811 7.576 1.00 0.00 N ATOM 30 CA LEU A 3 -7.662 7.136 6.310 1.00 0.00 C ATOM 31 C LEU A 3 -8.673 6.045 5.954 1.00 0.00 C ATOM 32 O LEU A 3 -8.614 4.941 6.493 1.00 0.00 O ATOM 33 CB LEU A 3 -6.607 7.373 5.227 1.00 0.00 C ATOM 34 CG LEU A 3 -6.656 8.734 4.528 1.00 0.00 C ATOM 35 CD1 LEU A 3 -6.222 9.852 5.477 1.00 0.00 C ATOM 36 CD2 LEU A 3 -5.828 8.719 3.242 1.00 0.00 C ATOM 0 H LEU A 3 -6.672 5.858 7.643 1.00 0.00 H new ATOM 0 HA LEU A 3 -8.217 8.070 6.392 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.621 7.253 5.676 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.710 6.595 4.471 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.689 8.936 4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.266 10.809 4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.889 9.877 6.339 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.202 9.668 5.813 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.879 9.698 2.765 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.790 8.486 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.223 7.963 2.563 1.00 0.00 H new ATOM 47 N ARG A 4 -9.575 6.390 5.048 1.00 0.00 N ATOM 48 CA ARG A 4 -10.598 5.453 4.615 1.00 0.00 C ATOM 49 C ARG A 4 -11.289 4.824 5.827 1.00 0.00 C ATOM 50 O ARG A 4 -12.259 5.374 6.347 1.00 0.00 O ATOM 51 CB ARG A 4 -9.997 4.346 3.746 1.00 0.00 C ATOM 52 CG ARG A 4 -10.101 4.697 2.261 1.00 0.00 C ATOM 53 CD ARG A 4 -11.554 4.635 1.784 1.00 0.00 C ATOM 54 NE ARG A 4 -11.867 5.824 0.960 1.00 0.00 N ATOM 55 CZ ARG A 4 -13.073 6.080 0.438 1.00 0.00 C ATOM 56 NH1 ARG A 4 -14.090 5.232 0.652 1.00 0.00 N ATOM 57 NH2 ARG A 4 -13.266 7.184 -0.296 1.00 0.00 N ATOM 0 H ARG A 4 -9.619 7.306 4.601 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.328 6.007 4.024 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.952 4.195 4.015 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.515 3.406 3.938 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -9.701 5.697 2.091 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.493 4.006 1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.716 3.727 1.203 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.225 4.589 2.641 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.116 6.490 0.778 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -13.945 4.392 1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -15.009 5.427 0.254 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.494 7.830 -0.458 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -14.185 7.378 -0.693 1.00 0.00 H new ATOM 68 N ARG A 5 -10.763 3.680 6.238 1.00 0.00 N ATOM 69 CA ARG A 5 -11.318 2.971 7.378 1.00 0.00 C ATOM 70 C ARG A 5 -10.854 1.512 7.374 1.00 0.00 C ATOM 71 O ARG A 5 -10.818 0.865 8.419 1.00 0.00 O ATOM 72 CB ARG A 5 -12.847 3.010 7.362 1.00 0.00 C ATOM 73 CG ARG A 5 -13.381 3.994 8.406 1.00 0.00 C ATOM 74 CD ARG A 5 -14.666 4.669 7.916 1.00 0.00 C ATOM 75 NE ARG A 5 -14.493 6.139 7.910 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.239 6.980 7.180 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.212 6.500 6.393 1.00 0.00 N ATOM 78 NH2 ARG A 5 -15.012 8.299 7.237 1.00 0.00 N ATOM 0 H ARG A 5 -9.959 3.227 5.803 1.00 0.00 H new ATOM 0 HA ARG A 5 -10.962 3.468 8.280 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.197 3.300 6.371 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.242 2.014 7.560 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.576 3.468 9.341 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.626 4.751 8.617 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.911 4.319 6.913 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.500 4.395 8.562 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.761 6.537 8.498 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.384 5.496 6.350 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.780 7.139 5.837 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.271 8.664 7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.580 8.939 6.681 1.00 0.00 H new ATOM 89 N LEU A 6 -10.509 1.039 6.186 1.00 0.00 N ATOM 90 CA LEU A 6 -10.049 -0.331 6.030 1.00 0.00 C ATOM 91 C LEU A 6 -8.701 -0.493 6.734 1.00 0.00 C ATOM 92 O LEU A 6 -8.208 -1.610 6.892 1.00 0.00 O ATOM 93 CB LEU A 6 -10.020 -0.722 4.552 1.00 0.00 C ATOM 94 CG LEU A 6 -11.383 -0.864 3.869 1.00 0.00 C ATOM 95 CD1 LEU A 6 -11.264 -0.655 2.358 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.033 -2.206 4.213 1.00 0.00 C ATOM 0 H LEU A 6 -10.539 1.580 5.322 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.744 -1.023 6.505 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.440 0.025 4.010 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.488 -1.669 4.457 1.00 0.00 H new ATOM 0 HG LEU A 6 -12.039 -0.082 4.251 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.246 -0.761 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.876 0.344 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.585 -1.398 1.940 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -13.000 -2.280 3.715 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.389 -3.019 3.878 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.174 -2.276 5.292 1.00 0.00 H new ATOM 107 N GLY A 7 -8.141 0.637 7.141 1.00 0.00 N ATOM 108 CA GLY A 7 -6.860 0.635 7.825 1.00 0.00 C ATOM 109 C GLY A 7 -5.709 0.438 6.835 1.00 0.00 C ATOM 110 O GLY A 7 -4.760 1.220 6.818 1.00 0.00 O ATOM 0 H GLY A 7 -8.552 1.561 7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.728 1.576 8.359 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.843 -0.160 8.570 1.00 0.00 H new ATOM 114 N ARG A 8 -5.833 -0.610 6.034 1.00 0.00 N ATOM 115 CA ARG A 8 -4.816 -0.918 5.044 1.00 0.00 C ATOM 116 C ARG A 8 -5.060 -0.113 3.765 1.00 0.00 C ATOM 117 O ARG A 8 -5.252 -0.686 2.692 1.00 0.00 O ATOM 118 CB ARG A 8 -4.811 -2.410 4.705 1.00 0.00 C ATOM 119 CG ARG A 8 -3.449 -2.844 4.161 1.00 0.00 C ATOM 120 CD ARG A 8 -3.607 -3.659 2.874 1.00 0.00 C ATOM 121 NE ARG A 8 -2.926 -4.966 3.018 1.00 0.00 N ATOM 122 CZ ARG A 8 -3.390 -5.978 3.762 1.00 0.00 C ATOM 123 NH1 ARG A 8 -4.540 -5.840 4.438 1.00 0.00 N ATOM 124 NH2 ARG A 8 -2.704 -7.127 3.833 1.00 0.00 N ATOM 0 H ARG A 8 -6.622 -1.256 6.051 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.848 -0.650 5.468 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.052 -2.990 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.585 -2.622 3.968 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.834 -1.965 3.966 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.927 -3.439 4.910 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.664 -3.812 2.658 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.185 -3.110 2.032 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.047 -5.104 2.519 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.061 -4.965 4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.894 -6.611 5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.828 -7.231 3.320 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.058 -7.898 4.400 1.00 0.00 H new ATOM 135 N LYS A 9 -5.042 1.203 3.920 1.00 0.00 N ATOM 136 CA LYS A 9 -5.259 2.092 2.791 1.00 0.00 C ATOM 137 C LYS A 9 -4.097 3.085 2.700 1.00 0.00 C ATOM 138 O LYS A 9 -3.584 3.347 1.614 1.00 0.00 O ATOM 139 CB LYS A 9 -6.632 2.759 2.889 1.00 0.00 C ATOM 140 CG LYS A 9 -6.878 3.685 1.696 1.00 0.00 C ATOM 141 CD LYS A 9 -7.439 2.907 0.505 1.00 0.00 C ATOM 142 CE LYS A 9 -6.328 2.162 -0.236 1.00 0.00 C ATOM 143 NZ LYS A 9 -6.596 2.142 -1.691 1.00 0.00 N ATOM 0 H LYS A 9 -4.881 1.675 4.810 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.272 1.528 1.858 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.409 1.996 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.698 3.329 3.816 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.575 4.473 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.945 4.172 1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.190 2.197 0.851 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.940 3.593 -0.178 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.369 2.643 -0.044 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.254 1.142 0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.831 1.632 -2.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -7.501 1.662 -1.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.644 3.117 -2.049 1.00 0.00 H new ATOM 153 N ILE A 10 -3.719 3.611 3.856 1.00 0.00 N ATOM 154 CA ILE A 10 -2.630 4.570 3.921 1.00 0.00 C ATOM 155 C ILE A 10 -1.426 4.021 3.151 1.00 0.00 C ATOM 156 O ILE A 10 -0.896 4.687 2.264 1.00 0.00 O ATOM 157 CB ILE A 10 -2.318 4.928 5.376 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.574 5.415 6.101 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.177 5.945 5.457 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.383 5.364 7.619 1.00 0.00 C ATOM 0 H ILE A 10 -4.148 3.391 4.755 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.917 5.506 3.441 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.981 4.026 5.887 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.804 6.435 5.793 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.426 4.797 5.817 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.975 6.183 6.501 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.281 5.524 5.001 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.461 6.854 4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.290 5.715 8.112 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.177 4.338 7.926 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.546 6.002 7.902 1.00 0.00 H new ATOM 171 N ALA A 11 -1.031 2.811 3.519 1.00 0.00 N ATOM 172 CA ALA A 11 0.100 2.165 2.874 1.00 0.00 C ATOM 173 C ALA A 11 -0.003 0.652 3.071 1.00 0.00 C ATOM 174 O ALA A 11 -0.910 0.170 3.749 1.00 0.00 O ATOM 175 CB ALA A 11 1.403 2.739 3.433 1.00 0.00 C ATOM 0 H ALA A 11 -1.474 2.261 4.255 1.00 0.00 H new ATOM 0 HA ALA A 11 0.093 2.359 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.251 2.254 2.949 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.440 3.811 3.241 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.448 2.561 4.507 1.00 0.00 H new ATOM 181 N HIS A 12 0.939 -0.057 2.467 1.00 0.00 N ATOM 182 CA HIS A 12 0.968 -1.506 2.568 1.00 0.00 C ATOM 183 C HIS A 12 2.414 -1.999 2.494 1.00 0.00 C ATOM 184 O HIS A 12 2.805 -2.902 3.231 1.00 0.00 O ATOM 185 CB HIS A 12 0.069 -2.141 1.506 1.00 0.00 C ATOM 186 CG HIS A 12 0.795 -2.523 0.237 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.168 -2.427 0.101 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.322 -3.003 -0.949 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.498 -2.832 -1.117 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.351 -3.189 -1.766 1.00 0.00 N ATOM 0 H HIS A 12 1.689 0.346 1.905 1.00 0.00 H new ATOM 0 HA HIS A 12 0.567 -1.815 3.533 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.400 -3.031 1.926 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.732 -1.445 1.259 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.714 -3.198 -1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.497 -2.872 -1.524 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.294 -3.541 -2.722 1.00 0.00 H new ATOM 197 N GLY A 13 3.170 -1.383 1.597 1.00 0.00 N ATOM 198 CA GLY A 13 4.564 -1.747 1.416 1.00 0.00 C ATOM 199 C GLY A 13 5.447 -1.082 2.475 1.00 0.00 C ATOM 200 O GLY A 13 6.580 -1.504 2.698 1.00 0.00 O ATOM 0 H GLY A 13 2.843 -0.634 0.987 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.671 -2.830 1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.895 -1.448 0.421 1.00 0.00 H new ATOM 204 N VAL A 14 4.892 -0.052 3.099 1.00 0.00 N ATOM 205 CA VAL A 14 5.615 0.675 4.128 1.00 0.00 C ATOM 206 C VAL A 14 5.820 -0.235 5.341 1.00 0.00 C ATOM 207 O VAL A 14 6.842 -0.150 6.020 1.00 0.00 O ATOM 208 CB VAL A 14 4.874 1.970 4.471 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.762 1.712 5.488 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.845 3.038 4.979 1.00 0.00 C ATOM 0 H VAL A 14 3.951 0.295 2.912 1.00 0.00 H new ATOM 0 HA VAL A 14 6.602 0.965 3.769 1.00 0.00 H new ATOM 0 HB VAL A 14 4.412 2.344 3.558 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.252 2.648 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.048 1.000 5.074 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.193 1.303 6.402 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.294 3.948 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.348 2.675 5.875 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.586 3.252 4.209 1.00 0.00 H new ATOM 220 N LYS A 15 4.830 -1.085 5.577 1.00 0.00 N ATOM 221 CA LYS A 15 4.890 -2.010 6.695 1.00 0.00 C ATOM 222 C LYS A 15 6.096 -2.936 6.522 1.00 0.00 C ATOM 223 O LYS A 15 6.594 -3.501 7.494 1.00 0.00 O ATOM 224 CB LYS A 15 3.561 -2.752 6.849 1.00 0.00 C ATOM 225 CG LYS A 15 2.704 -2.123 7.949 1.00 0.00 C ATOM 226 CD LYS A 15 1.248 -2.578 7.840 1.00 0.00 C ATOM 227 CE LYS A 15 0.296 -1.380 7.870 1.00 0.00 C ATOM 228 NZ LYS A 15 -1.105 -1.831 7.709 1.00 0.00 N ATOM 0 H LYS A 15 3.983 -1.152 5.013 1.00 0.00 H new ATOM 0 HA LYS A 15 5.036 -1.468 7.630 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.018 -2.732 5.904 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.751 -3.799 7.085 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.102 -2.397 8.926 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.755 -1.037 7.878 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.106 -3.137 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.012 -3.255 8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.406 -0.843 8.812 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.554 -0.682 7.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.740 -1.007 7.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.209 -2.323 6.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.352 -2.479 8.484 1.00 0.00 H new ATOM 238 N LYS A 16 6.529 -3.065 5.278 1.00 0.00 N ATOM 239 CA LYS A 16 7.667 -3.913 4.964 1.00 0.00 C ATOM 240 C LYS A 16 8.867 -3.037 4.601 1.00 0.00 C ATOM 241 O LYS A 16 9.992 -3.319 5.008 1.00 0.00 O ATOM 242 CB LYS A 16 7.295 -4.928 3.880 1.00 0.00 C ATOM 243 CG LYS A 16 6.001 -4.524 3.171 1.00 0.00 C ATOM 244 CD LYS A 16 4.810 -4.578 4.129 1.00 0.00 C ATOM 245 CE LYS A 16 3.643 -5.348 3.508 1.00 0.00 C ATOM 246 NZ LYS A 16 2.433 -5.225 4.353 1.00 0.00 N ATOM 0 H LYS A 16 6.112 -2.596 4.474 1.00 0.00 H new ATOM 0 HA LYS A 16 7.955 -4.502 5.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.104 -5.002 3.153 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.176 -5.915 4.327 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.102 -3.516 2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.823 -5.189 2.326 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.110 -5.055 5.062 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.492 -3.565 4.377 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.437 -4.964 2.509 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.911 -6.399 3.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.716 -5.908 4.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.681 -5.420 5.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.051 -4.261 4.274 1.00 0.00 H new ATOM 256 N TYR A 17 8.584 -1.991 3.837 1.00 0.00 N ATOM 257 CA TYR A 17 9.627 -1.071 3.414 1.00 0.00 C ATOM 258 C TYR A 17 9.917 -0.033 4.501 1.00 0.00 C ATOM 259 O TYR A 17 10.945 -0.101 5.171 1.00 0.00 O ATOM 260 CB TYR A 17 9.083 -0.358 2.176 1.00 0.00 C ATOM 261 CG TYR A 17 9.354 -1.097 0.863 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.928 -2.401 0.706 1.00 0.00 C ATOM 263 CD2 TYR A 17 10.021 -0.460 -0.164 1.00 0.00 C ATOM 264 CE1 TYR A 17 9.182 -3.097 -0.529 1.00 0.00 C ATOM 265 CE2 TYR A 17 10.275 -1.156 -1.398 1.00 0.00 C ATOM 266 CZ TYR A 17 9.843 -2.441 -1.520 1.00 0.00 C ATOM 267 OH TYR A 17 10.082 -3.097 -2.687 1.00 0.00 O ATOM 0 H TYR A 17 7.649 -1.761 3.501 1.00 0.00 H new ATOM 0 HA TYR A 17 10.554 -1.608 3.213 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.007 -0.223 2.290 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.524 0.637 2.119 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.405 -2.899 1.509 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.352 0.561 -0.042 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.855 -4.117 -0.665 1.00 0.00 H new ATOM 0 HE2 TYR A 17 10.797 -0.670 -2.209 1.00 0.00 H new ATOM 0 HH TYR A 17 10.561 -2.504 -3.303 1.00 0.00 H new ATOM 276 N GLY A 18 8.990 0.905 4.640 1.00 0.00 N ATOM 277 CA GLY A 18 9.132 1.956 5.632 1.00 0.00 C ATOM 278 C GLY A 18 9.159 3.335 4.970 1.00 0.00 C ATOM 279 O GLY A 18 8.553 4.279 5.474 1.00 0.00 O ATOM 0 H GLY A 18 8.138 0.958 4.082 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.306 1.905 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.050 1.803 6.200 1.00 0.00 H new ATOM 283 N PRO A 19 9.883 3.408 3.822 1.00 0.00 N ATOM 284 CA PRO A 19 9.995 4.656 3.086 1.00 0.00 C ATOM 285 C PRO A 19 8.702 4.964 2.330 1.00 0.00 C ATOM 286 O PRO A 19 8.346 6.128 2.148 1.00 0.00 O ATOM 287 CB PRO A 19 11.189 4.463 2.165 1.00 0.00 C ATOM 288 CG PRO A 19 11.414 2.962 2.083 1.00 0.00 C ATOM 289 CD PRO A 19 10.612 2.309 3.196 1.00 0.00 C ATOM 0 HA PRO A 19 10.146 5.517 3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.993 4.883 1.178 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.071 4.969 2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.099 2.581 1.111 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.473 2.729 2.188 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.930 1.555 2.803 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.263 1.808 3.912 1.00 0.00 H new ATOM 294 N THR A 20 8.030 3.902 1.911 1.00 0.00 N ATOM 295 CA THR A 20 6.784 4.045 1.178 1.00 0.00 C ATOM 296 C THR A 20 5.723 4.714 2.055 1.00 0.00 C ATOM 297 O THR A 20 4.728 4.088 2.417 1.00 0.00 O ATOM 298 CB THR A 20 6.370 2.662 0.673 1.00 0.00 C ATOM 299 OG1 THR A 20 6.753 2.664 -0.700 1.00 0.00 O ATOM 300 CG2 THR A 20 4.851 2.481 0.635 1.00 0.00 C ATOM 0 H THR A 20 8.325 2.938 2.065 1.00 0.00 H new ATOM 0 HA THR A 20 6.907 4.699 0.314 1.00 0.00 H new ATOM 0 HB THR A 20 6.810 1.897 1.312 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.522 1.802 -1.105 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.613 1.482 0.269 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.444 2.606 1.639 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.412 3.225 -0.030 1.00 0.00 H new ATOM 308 N VAL A 21 5.973 5.975 2.374 1.00 0.00 N ATOM 309 CA VAL A 21 5.053 6.735 3.204 1.00 0.00 C ATOM 310 C VAL A 21 4.698 8.044 2.494 1.00 0.00 C ATOM 311 O VAL A 21 3.949 8.860 3.030 1.00 0.00 O ATOM 312 CB VAL A 21 5.658 6.952 4.591 1.00 0.00 C ATOM 313 CG1 VAL A 21 5.175 5.881 5.573 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.185 6.988 4.526 1.00 0.00 C ATOM 0 H VAL A 21 6.800 6.490 2.073 1.00 0.00 H new ATOM 0 HA VAL A 21 4.125 6.183 3.352 1.00 0.00 H new ATOM 0 HB VAL A 21 5.317 7.921 4.956 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.620 6.058 6.552 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.089 5.925 5.654 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.472 4.896 5.212 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.588 7.144 5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.555 6.043 4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.502 7.803 3.876 1.00 0.00 H new ATOM 324 N LEU A 22 5.251 8.203 1.302 1.00 0.00 N ATOM 325 CA LEU A 22 5.001 9.400 0.515 1.00 0.00 C ATOM 326 C LEU A 22 3.547 9.398 0.040 1.00 0.00 C ATOM 327 O LEU A 22 2.970 8.339 -0.205 1.00 0.00 O ATOM 328 CB LEU A 22 6.018 9.512 -0.624 1.00 0.00 C ATOM 329 CG LEU A 22 6.057 10.856 -1.356 1.00 0.00 C ATOM 330 CD1 LEU A 22 6.680 11.941 -0.476 1.00 0.00 C ATOM 331 CD2 LEU A 22 6.775 10.726 -2.701 1.00 0.00 C ATOM 0 H LEU A 22 5.871 7.524 0.861 1.00 0.00 H new ATOM 0 HA LEU A 22 5.137 10.293 1.125 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.010 9.311 -0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.806 8.729 -1.353 1.00 0.00 H new ATOM 0 HG LEU A 22 5.032 11.161 -1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.696 12.886 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.090 12.055 0.433 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.699 11.656 -0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.789 11.694 -3.201 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.798 10.388 -2.536 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.250 10.003 -3.325 1.00 0.00 H new ATOM 342 N ARG A 23 2.994 10.596 -0.073 1.00 0.00 N ATOM 343 CA ARG A 23 1.616 10.748 -0.511 1.00 0.00 C ATOM 344 C ARG A 23 0.710 9.771 0.242 1.00 0.00 C ATOM 345 O ARG A 23 -0.310 9.333 -0.287 1.00 0.00 O ATOM 346 CB ARG A 23 1.488 10.495 -2.015 1.00 0.00 C ATOM 347 CG ARG A 23 1.775 11.771 -2.811 1.00 0.00 C ATOM 348 CD ARG A 23 0.495 12.576 -3.039 1.00 0.00 C ATOM 349 NE ARG A 23 -0.214 12.070 -4.236 1.00 0.00 N ATOM 350 CZ ARG A 23 0.122 12.382 -5.496 1.00 0.00 C ATOM 351 NH1 ARG A 23 1.158 13.197 -5.730 1.00 0.00 N ATOM 352 NH2 ARG A 23 -0.578 11.875 -6.520 1.00 0.00 N ATOM 0 H ARG A 23 3.475 11.472 0.131 1.00 0.00 H new ATOM 0 HA ARG A 23 1.309 11.772 -0.297 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.182 9.710 -2.316 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.484 10.137 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.502 12.382 -2.276 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.221 11.512 -3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.152 12.502 -2.165 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.737 13.631 -3.168 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.007 11.445 -4.093 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.692 13.580 -4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.414 13.434 -6.688 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.366 11.252 -6.341 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.323 12.112 -7.479 1.00 0.00 H new ATOM 363 N ILE A 24 1.113 9.463 1.466 1.00 0.00 N ATOM 364 CA ILE A 24 0.350 8.547 2.296 1.00 0.00 C ATOM 365 C ILE A 24 0.554 8.910 3.767 1.00 0.00 C ATOM 366 O ILE A 24 -0.411 9.162 4.489 1.00 0.00 O ATOM 367 CB ILE A 24 0.707 7.097 1.965 1.00 0.00 C ATOM 368 CG1 ILE A 24 2.217 6.868 2.068 1.00 0.00 C ATOM 369 CG2 ILE A 24 0.159 6.697 0.594 1.00 0.00 C ATOM 370 CD1 ILE A 24 2.561 5.389 1.876 1.00 0.00 C ATOM 0 H ILE A 24 1.958 9.832 1.903 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.716 8.643 2.088 1.00 0.00 H new ATOM 0 HB ILE A 24 0.232 6.450 2.703 1.00 0.00 H new ATOM 0 HG12 ILE A 24 2.731 7.466 1.315 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.574 7.205 3.041 1.00 0.00 H new ATOM 0 HG21 ILE A 24 0.427 5.662 0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.926 6.799 0.592 1.00 0.00 H new ATOM 0 HG23 ILE A 24 0.585 7.345 -0.172 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.640 5.253 1.954 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.064 4.797 2.645 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.224 5.062 0.892 1.00 0.00 H new ATOM 381 N ILE A 25 1.816 8.926 4.170 1.00 0.00 N ATOM 382 CA ILE A 25 2.159 9.255 5.544 1.00 0.00 C ATOM 383 C ILE A 25 3.125 10.441 5.555 1.00 0.00 C ATOM 384 O ILE A 25 3.132 11.230 6.497 1.00 0.00 O ATOM 385 CB ILE A 25 2.694 8.019 6.273 1.00 0.00 C ATOM 386 CG1 ILE A 25 2.446 6.751 5.454 1.00 0.00 C ATOM 387 CG2 ILE A 25 2.105 7.917 7.682 1.00 0.00 C ATOM 388 CD1 ILE A 25 2.413 5.514 6.357 1.00 0.00 C ATOM 0 H ILE A 25 2.614 8.717 3.570 1.00 0.00 H new ATOM 0 HA ILE A 25 1.270 9.563 6.095 1.00 0.00 H new ATOM 0 HB ILE A 25 3.773 8.126 6.382 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.502 6.839 4.917 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.230 6.638 4.705 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.501 7.031 8.179 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.375 8.805 8.254 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.019 7.843 7.618 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.235 4.626 5.751 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.367 5.415 6.874 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.613 5.619 7.089 1.00 0.00 H new ATOM 399 N ARG A 26 3.916 10.527 4.495 1.00 0.00 N ATOM 400 CA ARG A 26 4.885 11.604 4.372 1.00 0.00 C ATOM 401 C ARG A 26 5.601 11.830 5.704 1.00 0.00 C ATOM 402 O ARG A 26 6.178 12.892 5.930 1.00 0.00 O ATOM 403 CB ARG A 26 4.208 12.905 3.936 1.00 0.00 C ATOM 404 CG ARG A 26 2.862 12.626 3.261 1.00 0.00 C ATOM 405 CD ARG A 26 2.748 13.377 1.934 1.00 0.00 C ATOM 406 NE ARG A 26 1.822 14.522 2.079 1.00 0.00 N ATOM 407 CZ ARG A 26 2.186 15.731 2.525 1.00 0.00 C ATOM 408 NH1 ARG A 26 3.459 15.962 2.874 1.00 0.00 N ATOM 409 NH2 ARG A 26 1.276 16.711 2.624 1.00 0.00 N ATOM 0 H ARG A 26 3.906 9.870 3.715 1.00 0.00 H new ATOM 0 HA ARG A 26 5.610 11.313 3.612 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.057 13.549 4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.859 13.444 3.248 1.00 0.00 H new ATOM 0 HG2 ARG A 26 2.753 11.555 3.087 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.050 12.926 3.923 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.730 13.730 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.388 12.704 1.155 1.00 0.00 H new ATOM 0 HE ARG A 26 0.845 14.381 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.151 15.217 2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.736 16.883 3.214 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.307 16.535 2.360 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.553 17.632 2.964 1.00 0.00 H new ATOM 420 N ILE A 27 5.540 10.813 6.552 1.00 0.00 N ATOM 421 CA ILE A 27 6.178 10.888 7.856 1.00 0.00 C ATOM 422 C ILE A 27 7.229 9.783 7.970 1.00 0.00 C ATOM 423 O ILE A 27 8.388 10.054 8.279 1.00 0.00 O ATOM 424 CB ILE A 27 5.127 10.854 8.967 1.00 0.00 C ATOM 425 CG1 ILE A 27 4.106 11.979 8.791 1.00 0.00 C ATOM 426 CG2 ILE A 27 5.787 10.889 10.347 1.00 0.00 C ATOM 427 CD1 ILE A 27 2.676 11.433 8.829 1.00 0.00 C ATOM 0 H ILE A 27 5.059 9.934 6.362 1.00 0.00 H new ATOM 0 HA ILE A 27 6.701 11.837 7.971 1.00 0.00 H new ATOM 0 HB ILE A 27 4.583 9.912 8.894 1.00 0.00 H new ATOM 0 HG12 ILE A 27 4.237 12.720 9.579 1.00 0.00 H new ATOM 0 HG13 ILE A 27 4.280 12.488 7.843 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.018 10.864 11.119 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.442 10.025 10.459 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.372 11.803 10.447 1.00 0.00 H new ATOM 0 HD11 ILE A 27 1.970 12.253 8.702 1.00 0.00 H new ATOM 0 HD12 ILE A 27 2.541 10.710 8.025 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.498 10.946 9.788 1.00 0.00 H new ATOM 438 N ALA A 28 6.787 8.562 7.714 1.00 0.00 N ATOM 439 CA ALA A 28 7.676 7.414 7.784 1.00 0.00 C ATOM 440 C ALA A 28 7.751 6.920 9.229 1.00 0.00 C ATOM 441 O ALA A 28 8.834 6.844 9.808 1.00 0.00 O ATOM 442 CB ALA A 28 9.049 7.797 7.225 1.00 0.00 C ATOM 0 H ALA A 28 5.825 8.341 7.458 1.00 0.00 H new ATOM 0 HA ALA A 28 7.294 6.594 7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.716 6.937 7.277 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.944 8.112 6.187 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.466 8.615 7.812 1.00 0.00 H new ATOM 448 N GLY A 29 6.587 6.597 9.772 1.00 0.00 N ATOM 449 CA GLY A 29 6.507 6.111 11.139 1.00 0.00 C ATOM 450 C GLY A 29 6.883 4.630 11.220 1.00 0.00 C ATOM 451 O GLY A 29 6.401 3.821 10.429 1.00 0.00 O ATOM 0 H GLY A 29 5.691 6.662 9.290 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.173 6.694 11.775 1.00 0.00 H new ATOM 0 HA3 GLY A 29 5.496 6.254 11.521 1.00 0.00 H new TER 455 GLY A 29